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Y3Cu4(Si3Pt)2

Alexandria ALEX

Alex-ID: agm009456563 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Y3Cu4(Si3Pt)2
Alex-ID
agm009456563
Elements
4
Sites
30
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
496.12
ų
Cell a
4.0298
Å
Cell b
4.0298
Å
Cell c
30.5505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu4(Si3Pt)2
Y
6.00 · 20.0%
Cu
8.00 · 26.7%
Si
12.00 · 40.0%
Pt
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.7157
eV/atom
Corrected total energy
-182.9573
eV
Raw total energy
-182.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Y2CuSi4Pt3 Y(CuSi)2

Computed at

2025-03-13 01:44:21

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009456563).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009456563
data_agm009456563
_cell_length_a     4.02980
_cell_length_b     4.02980
_cell_length_c     30.55052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.11831
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.00000 0.00000 0.07768 1.00000
  Y2 Y 0.00000 0.00000 0.41827 1.00000
  Y3 Y 0.00000 0.00000 0.74952 1.00000
  Y4 Y 0.50000 0.50000 0.25773 1.00000
  Y5 Y 0.50000 0.50000 0.58875 1.00000
  Y6 Y 0.50000 0.50000 0.91930 1.00000
  Cu1 Cu 0.50000 0.50000 0.45542 1.00000
  Cu2 Cu 0.50000 0.50000 0.78611 1.00000
  Cu3 Cu 0.00000 0.50000 0.99835 1.00000
  Cu4 Cu 0.00000 0.50000 0.33631 1.00000
  Cu5 Cu 0.00000 0.50000 0.66701 1.00000
  Cu6 Cu 0.50000 0.00000 0.99835 1.00000
  Cu7 Cu 0.50000 0.00000 0.33631 1.00000
  Cu8 Cu 0.50000 0.00000 0.66701 1.00000
  Si1 Si 0.00000 0.50000 0.16789 1.00000
  Si2 Si 0.00000 0.50000 0.49860 1.00000
  Si3 Si 0.00000 0.50000 0.82936 1.00000
  Si4 Si 0.50000 0.00000 0.16789 1.00000
  Si5 Si 0.50000 0.00000 0.49860 1.00000
  Si6 Si 0.50000 0.00000 0.82936 1.00000
  Si7 Si 0.00000 0.00000 0.29179 1.00000
  Si8 Si 0.00000 0.00000 0.62238 1.00000
  Si9 Si 0.00000 0.00000 0.95352 1.00000
  Si10 Si 0.50000 0.50000 0.04342 1.00000
  Si11 Si 0.50000 0.50000 0.37893 1.00000
  Si12 Si 0.50000 0.50000 0.70967 1.00000
  Pt1 Pt 0.00000 0.00000 0.21239 1.00000
  Pt2 Pt 0.00000 0.00000 0.54311 1.00000
  Pt3 Pt 0.00000 0.00000 0.87392 1.00000
  Pt4 Pt 0.50000 0.50000 0.12322 1.00000
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